3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H15F3N4OS — CID 1101941

IUPAC3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)18-11-14(17-8-4-10-30-17)25-19-12-15(26-28(18)19)20(29)27-9-3-6-13-5-1-2-7-16(13)27/h1-2,4-5,7-8,10-12H,3,6,9H2
InChIKeyMPOFHNPLTNLFTC-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.07
Rot. Bonds2

About 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1101941) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1101941
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)18-11-14(17-8-4-10-30-17)25-19-12-15(26-28(18)19)20(29)27-9-3-6-13-5-1-2-7-16(13)27/h1-2,4-5,7-8,10-12H,3,6,9H2
InChIKeyMPOFHNPLTNLFTC-UHFFFAOYSA-N
XLogP5.07
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1101941) is 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is MPOFHNPLTNLFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c22-21(23,24)18-11-14(17-8-4-10-30-17)25-19-12-15(26-28(18)19)20(29)27-9-3-6-13-5-1-2-7-16(13)27/h1-2,4-5,7-8,10-12H,3,6,9H2.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 428.44 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1101941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).